Density functional theory studies on decomposition of ethyl-palladium complexes: An important role of cationic species

Rado Raharintsalama, Hiroaki Munakata, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference article

4 Citations (Scopus)

Abstract

Density functional theory calculations were applied to investigate the β-hydrogen-elimination of the ethyl-palladium complexes, cis-(Me 3 P) 2 (Et)PdHX, where X = Cl, Br or I, to form ethene and hydrido-palladium complexes. Effects of substitution of halogen ligands and coordination of solvent molecules on geometric parameters and energies were investigated. Studies on solvated reaction intermediates revealed the agostic ethyl-palladium complexes to be important in the decomposition processes of the ethyl-palladium complexes.

Original languageEnglish
Pages (from-to)631-635
Number of pages5
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - May 15 2005
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: Jun 21 2004Jun 25 2004

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Palladium
Density functional theory
Decomposition
Reaction intermediates
Halogens
Hydrogen
Substitution reactions
Ligands
Molecules

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Density functional theory studies on decomposition of ethyl-palladium complexes : An important role of cationic species. / Raharintsalama, Rado; Munakata, Hiroaki; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira.

In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 631-635.

Research output: Contribution to journalConference article

Raharintsalama, Rado ; Munakata, Hiroaki ; Koyama, Michihisa ; Kubo, Momoji ; Miyamoto, Akira. / Density functional theory studies on decomposition of ethyl-palladium complexes : An important role of cationic species. In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 631-635.
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